3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline

C16H19NS — CID 834556

IUPAC3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C16H19NS/c1-12-4-7-15(10-13(12)2)17-11-14-5-8-16(18-3)9-6-14/h4-10,17H,11H2,1-3H3
InChIKeyZRZGBCNLVPZNKG-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.64
Rot. Bonds4

About 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline

3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 834556) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID834556
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C16H19NS/c1-12-4-7-15(10-13(12)2)17-11-14-5-8-16(18-3)9-6-14/h4-10,17H,11H2,1-3H3
InChIKeyZRZGBCNLVPZNKG-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 834556) is 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline is CSc1ccc(CNc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is ZRZGBCNLVPZNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-12-4-7-15(10-13(12)2)17-11-14-5-8-16(18-3)9-6-14/h4-10,17H,11H2,1-3H3.
What are the key properties of 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 257.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 834556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).